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CAS 1803599-76-9 Benzyl N-Boc-azetidine-3-carboxylate molecular structure lightbox
CAS RN: 1803599-76-9

Benzyl N-Boc-azetidine-3-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: SSC-080976
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1803599-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1803599-76-9 / 3-O-benzyl 1-O-tert-butyl azetidine-1,3-dicarboxylate

Standard CAS: 1803599-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803599-76-9
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-13(10-17)14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKey
TYILNRYTUQNEQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.54
TPSA
55.84

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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